wengong-jin / icml18-jtnnLinks
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
☆536Updated 2 years ago
Alternatives and similar repositories for icml18-jtnn
Users that are interested in icml18-jtnn are comparing it to the libraries listed below
Sorting:
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆412Updated 3 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆285Updated 2 years ago
- Sample code for Constrained Graph Variational Autoencoders☆237Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Updated 6 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆537Updated 2 years ago
- ☆393Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆931Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆330Updated 4 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 4 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆340Updated 2 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆498Updated 7 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆158Updated 6 years ago
- Benchmarks for generative chemistry☆483Updated last year
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆329Updated 4 years ago
- The official implementation of the Molecule Attention Transformer.☆251Updated 5 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆148Updated 6 years ago
- ☆356Updated 3 years ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆236Updated 8 years ago
- ☆503Updated 3 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆277Updated 5 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆280Updated 3 years ago
- ☆170Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆347Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆313Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 3 years ago
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆505Updated 10 months ago
- Generative Models for Graph-Based Protein Design☆280Updated 4 years ago
- Graph neural networks for molecular design.☆376Updated 2 years ago